DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:08:34 UTC
Update Date	2025-03-25 00:56:51 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02221172
Frequency	0.5
Structure
Chemical Formula	C₂₁H₁₈O₁₂
Molecular Mass	462.0798
SMILES	O=C(O)C1OC(Oc2cc3c(-c4ccc(O)cc4)c(O)c(=O)oc3cc2O)C(O)C(O)C1O
InChI Key	BWUHMAHIIKUJAX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	phenylpropanoids and polyketides
Class	coumarins and derivatives
Subclass	coumarin glycosides
Direct Parent	coumarin glycosides
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 7-hydroxycoumarins acetals benzene and substituted derivatives beta hydroxy acids and derivatives carbonyl compounds carboxylic acids glucuronic acid derivatives heteroaromatic compounds hydrocarbon derivatives lactones monocarboxylic acids and derivatives monosaccharides neoflavones o-glucuronides organic oxides oxacyclic compounds oxanes phenol ethers pyran carboxylic acids pyranones and derivatives secondary alcohols
Substituents	phenol ether monocyclic benzene moiety coumarin-6-o-glycoside carbonyl group carboxylic acid glucuronic acid or derivatives coumarin o-glycoside 1-benzopyran o-glucuronide 1-hydroxy-2-unsubstituted benzenoid monosaccharide carboxylic acid derivative pyran carboxylic acid lactone 1-o-glucuronide beta-hydroxy acid saccharide organic oxide acetal aromatic heteropolycyclic compound pyranone oxane neoflavonoid skeleton organoheterocyclic compound alcohol benzopyran pyran carboxylic acid or derivatives 7-hydroxycoumarin 4-phenylcoumarin heteroaromatic compound hydroxy acid oxacycle monocarboxylic acid or derivatives organic oxygen compound pyran secondary alcohol phenol hydrocarbon derivative benzenoid organooxygen compound

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